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N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H20FN7O2 — CID 126605596

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](C)C3=NCCO3)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C20H20FN7O2/c1-10(20-24-5-6-30-20)27-19(29)13-8-25-18-17(13)28-15(9-26-18)16(22)12-4-3-11(21)7-14(12)23-2/h3-4,7-10,22-23H,5-6H2,1-2H3,(H,25,26)(H,27,29)/b22-16-/t10-/m1/s1
InChIKeyMXECNZPPUUSZEE-FURQCXAOSA-N
MW409.43 g/mol
LogP2.10
Rot. Bonds6

About N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605596) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126605596
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC NameN-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](C)C3=NCCO3)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C20H20FN7O2/c1-10(20-24-5-6-30-20)27-19(29)13-8-25-18-17(13)28-15(9-26-18)16(22)12-4-3-11(21)7-14(12)23-2/h3-4,7-10,22-23H,5-6H2,1-2H3,(H,25,26)(H,27,29)/b22-16-/t10-/m1/s1
InChIKeyMXECNZPPUUSZEE-FURQCXAOSA-N
XLogP2.10
TPSA128.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605596) is N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)N[C@H](C)C3=NCCO3)c2n1)c1ccc(F)cc1NC.
What is the InChIKey of N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MXECNZPPUUSZEE-FURQCXAOSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-10(20-24-5-6-30-20)27-19(29)13-8-25-18-17(13)28-15(9-26-18)16(22)12-4-3-11(21)7-14(12)23-2/h3-4,7-10,22-23H,5-6H2,1-2H3,(H,25,26)(H,27,29)/b22-16-/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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